Temperature dependence of the solid-liquid interface free energy of Ni and Al from molecular dynamics simulation of nucleation
Abstract
The temperature dependence of the solid-liquid interfacial free energy, γ, is investigated for Al and Ni at the undercooled temperature regime based on a recently developed persistent-embryo method. The atomistic description of the nucleus shape is obtained from molecular dynamics simulations. The computed γ shows a linear dependence on the temperature. The values of γ extrapolated to the melting temperature agree well with previous data obtained by the capillary fluctuation method. Using the temperature dependence of γ, we estimate the nucleation free energy barrier in a wide temperature range from the classical nucleation theory. The obtained data agree very well with the results from the brute-force molecular dynamics simulations.
- Publication:
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Journal of Chemical Physics
- Pub Date:
- November 2018
- DOI:
- 10.1063/1.5048781
- arXiv:
- arXiv:1810.11736
- Bibcode:
- 2018JChPh.149q4501S
- Keywords:
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- Physics - Chemical Physics;
- Condensed Matter - Soft Condensed Matter
- E-Print:
- J. Chem. Phys. 149, 174501 (2018)